Pangu Molecule Optimizer: C11H18AsN5O12P2

仅限演示使用：下面结果随机从前50个优化分子中选取。

For DEMO Purpose: The following results are randomly selected from the Top 50 optimization results.

Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)C[As](=O)(O)O)[C@@H](O)[C@H]1O

Optimized 10

Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)C2CCC2)[C@@H](O)[C@H]1O

C14H20N5O6P

MolWeight

385.12

TPSA

165.84

logP

-0.77

QED

0.51

SAscore

4.26

Similarity

0.6

Nc1ncnc2c1ncn2[C@H]1[CH][C@H](O)[C@@H](COP(=O)(O)C2C=C2O)O1

C13H15N5O6P

MolWeight

368.08

TPSA

165.84

logP

-1.19

QED

0.52

SAscore

4.96

Similarity

0.46

CCOOCC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H]1O

C12H15N5O5

MolWeight

309.11

TPSA

134.61

logP

-0.83

QED

0.4

SAscore

4.05

Similarity

0.44

Nc1ncnc2c1ncn2[C@@H]1O[C@H](CP(=O)(O)C2CC2)C[C@H]1O

C13H18N5O4P

MolWeight

339.11

TPSA

136.38

logP

-1.18

QED

0.68

SAscore

4.39

Similarity

0.43

Nc1ncnc2c1ncn2[C@@H](O)CP(=O)(O)OP(=O)(O)O

C7H11N5O7P2

MolWeight

339.01

TPSA

193.91

logP

-2.07

QED

0.43

SAscore

4.11

Similarity

0.42

Nc1ncnc2c1ncn2[C@@H]1C[C@@H](O)[C@H](COP(=O)(O)c2cccs2)O1

C14H16N5O5PS

MolWeight

397.06

TPSA

145.61

logP

0.05

QED

0.53

SAscore

4.25

Similarity

0.41

Nc1ncnc2c1ncn2[C@@H](COP(=O)(O)OP(=O)(O)C1CC1)C(F)F

C11H15F2N5O6P2

MolWeight

413.05

TPSA

162.68

logP

0.67

QED

0.54

SAscore

4.52

Similarity

0.39

[CH]CCOP(=O)(O)C[C@@H]1CO[CH][C@H](n2cnc3c(N)ncnc32)O1

C13H17N5O5P

MolWeight

354.1

TPSA

134.61

logP

0.24

QED

0.72

SAscore

5.01

Similarity

0.39

Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP2(=O)CCO2)O1

C12H16N5O5P

MolWeight

341.09

TPSA

134.61

logP

-0.51

QED

0.75

SAscore

4.44

Similarity

0.37

CCOP(=O)(O)OP(=O)(O)OCc1ccc(-n2cnc3c(N)ncnc32)cc1

C14H17N5O7P2

MolWeight

429.06

TPSA

171.91

logP

1.39

QED

0.45

SAscore

3.51

Similarity

0.36

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	549.16	???
Molecular Refractivity (MR)	98.092	???
Volume	376	???
Density	1.461	???
pKa	3.389	???
Check Acid	acid	???
nHA	13	???
nHD	7	???
nRot	8	???
nRing	3	???
MaxRing	9	???
nHet	20	???
fChar	0	???
nRig	18	???
Flexibility	0.444	???
Stereo Centers	6	???
TPSA	269.9	???
logS	-1.803	???
logP	-2.76	???
Medicinal Chemistry
QED	0.13	???
SAscore	4.839	???
SCscore	3.74	???
Fsp³	0.545	???
NPscore	1.085	???
Lipinski Rule	Rejected	???
Pfizer Rule	Accepted	???
GSK Rule	Rejected	???
Golden Triangle	Rejected	???
PAINS	0 alert(s)	???
ALARM NMR Rule	0 alert(s)	???
BMS Rule	2 alert(s)	???
Chelator Rule	1 alert(s)	???
Absorption
Caco-2 Permeability	-0.5	???
MDCK Permeability	-5.5e-05	???
Pgp-inhibitor	---	???
Pgp-substrate	+	???
HIA	---	???
F_20%	---	???
F_30%	---	???
Distribution
PPB	47.245%	???
VD	0.562	???
BBB Penetration	-	???
Fu	21.600%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	---	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	---	???
CYP3A4 inhibitor	---	???
CYP3A4 substrate	---	???
Excretion
CL	0.728	???
T_1/2	0.027	???
Toxicity
hERG Blockers	+	???
H-HT	---	???
DILI	--	???
AMES Toxicity	---	???
FDAMDD	++	???
Skin Sensitization	--	???
Carcinogencity	-	???
Eye Corrosion	---	???
Eye Irritation	--	???
Environmental Toxicity
Bioconcentration Factors	-0.062	???
IGC₅₀	1.359	???
LC₅₀FM	4.287	???
LC₅₀DM	5.873	???
Tox21 Pathway
NR-AR	---	???
NR-AR-LBD	---	???
NR-AhR	---	???
NR-Aromatase	--	???
NR-ER	---	???
NR-ER-LBD	---	???
NR-PPAR-gamma	---	???
SR-ARE	-	???
SR-ATAD5	---	???
SR-HSE	---	???
SR-MMP	---	???
SR-p53	---	???
Toxicophore Rules
Acute Toxicity Rule	0 alert(s)	???
Genotoxic Carcinogenicity Rule	5 alert(s)	???
NonGenotoxic Carcinogenicity Rule	0 alert(s)	???
Skin Sensitization Rule	2 alert(s)	???
Aquatic Toxicity Rule	1 alert(s)	???
NonBiodegradable Rule	1 alert(s)	???
SureChEMBL Rule	3 alert(s)	???
FAF-Drugs4 Rule	1 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	---	???
HIV inhibitor	---	???